Journal of Computational Chemistry
Copyright © 2013 Wiley Periodicals, Inc., A Wiley Company
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.835
ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- ChemNetworks: A complex network analysis tool for chemical systems
Abdullah Ozkanlar and Aurora E. Clark
Article first published online: 5 DEC 2013 | DOI: 10.1002/jcc.23506
ChemNetworks converts chemical systems into network graphs that can then be data-mined for short- and long-range patterns and their lifetimes. Correlations can be made between network organization/stability and the reactivity therein. This has implications for the study of a wide variety of processes, including phase changes, aggregation, interfacial structure, mixed media and so forth.
- Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation
David J. Huggins
Article first published online: 5 DEC 2013 | DOI: 10.1002/jcc.23504
Computing the distance between two different orientations of a molecule is useful for statistical mechanical applications. A number of distance metrics have been used, and this study considers the utility of different distance metrics in entropy estimation using the k-nearest neighbors algorithm. The results identify quaternion metrics as superior to a metric based on the Euler angles and demonstrate their superiority over a histogram method.
- Multireference space without first solving the configuration interaction problem
Vitaly N. Glushkov and Xavier Assfeld
Article first published online: 3 DEC 2013 | DOI: 10.1002/jcc.23502
A method is presented for generating a compact multireference space for the ground and excited states without first solving the configuration interaction problem. The proposed scheme is applied to small molecules to illustrate and calibrate calculations. The expressions for the second-order corrections of many-body perturbation theory based on this multireference space keep the computational advantages of the genuine Møller–Plesset scheme.
- Are accurate computations of the 13C′ shielding feasible at the DFT level of theory?
Jorge A. Vila, Yelena A. Arnautova, Osvaldo A. Martin and Harold A. Scheraga
Article first published online: 3 DEC 2013 | DOI: 10.1002/jcc.23499
Accurate calculations of the 13C′ shielding are two orders of magnitude more demanding of CPU time than the computation of the 13Cα shielding and, hence, difficult to achieve in a reasonable amount of time. Recent progress in the development of a powerful new type of quantum computers opens a new venue to solve scientific problems. Consequently, the development of new and more accurate validation methods for protein structures may be possible in the near future.
- A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes
Dimas Suárez, Natalia Díaz and Ramón López
Article first published online: 2 DEC 2013 | DOI: 10.1002/jcc.23503
The presence of multi-hapto or σ/π metal–ligand bonding still precludes the direct application of either pure MM or hybrid QM-MM methods to study the flexibility of bioorganometallic compounds. As an alternative, the conformational space of molybdocene–cysteine complexes is explored by performing molecular dynamics simulations using the PM6 method coupled with the COSMO solvation model. The structure and energy of the most stable conformers are refined by DFT calculations, including the DFT-D3 dispersion energy correction.